2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide

• ChemBase ID: 454327
• Molecular Formular: C13H15FN4O5S
• Molecular Mass: 358.3454032
• Monoisotopic Mass: 358.07471882
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(no2)COC)c(cc1)F)N
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H15FN4O5S/c1-22-7-11-17-12(23-18-11)4-5-16-13(19)9-6-8(24(15,20)21)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: CNKDNXAORCXPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.010353163
• LogD (pH = 7.4): -0.013106466
• Log P: -0.010317901
• Molar Refractivity: 82.7403 cm^3
• Polarizability: 31.211323 Å^3
• Polar Surface Area: 137.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.77
• LOG S: -2.46
• Polar Surface Area: 137.41 Å^2
• Rotatable Bonds: 7